LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# biaxial NPT deformation of WCA fluid

units		lj
atom_style	atomic


pair_style	lj/cut 1.122562
read_data       data.wca
  orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  500 atoms
  reading velocities ...
  500 velocities
pair_coeff	1 1 1.0 1.0
pair_modify     shift yes

neighbor	0.5 bin
neigh_modify	delay 0

change_box      all triclinic
  triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)

# these commads show the different methods that may be used to impose
# a constant stress through isotropic or anisotropic coupling
fix		1 all npt/uef temp 0.722 0.722 0.5 iso 10 10 5 erate 0.5 0.5 ext z
#fix		1 all npt/uef temp 0.722 0.722 0.5 z 10 10 5  erate 0.5 0.5 ext xyz

fix             2 all momentum 100 linear 1 1 1

#dump		1 all atom 25 dump.lammpstrj

#dump		2 all cfg/uef 25 dump.*.cfg mass type xs ys zs

thermo_style    custom step c_1_press[1] c_1_press[2] c_1_press[3]

thermo		50
run		10000
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 1.62256
  ghost atom cutoff = 1.62256
  binsize = 0.811281, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/newton/tri
      stencil: half/bin/3d/newton/tri
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.742 | 2.742 | 2.742 Mbytes
Step c_1_press[1] c_1_press[2] c_1_press[3] 
       0    6.3937851    7.0436438    6.4461087 
      50    7.9021894    7.3034499    14.734246 
     100    8.3198606    8.3842654     13.16397 
     150    5.7076656    5.5982431    9.7076087 
     200    3.8796305    4.0770762    7.9770769 
     250    4.2919032     4.238322    7.7197548 
     300    4.5471904    4.2439152    8.6784073 
     350    5.4499339    5.6138035    11.342244 
     400    6.0971324    5.7822211    12.109875 
     450    5.3647873    5.5491216     10.23872 
     500    4.7330582    4.9093422    9.5012486 
     550    4.7299281    4.8129828    8.9138674 
     600    5.0292698    5.1135021    10.070768 
     650    5.1900397    5.5845625    11.350623 
     700    5.1727128    5.2582562    10.567787 
     750    4.9027287     5.191078     10.36931 
     800     4.388688    4.9604327    10.059407 
     850    4.5645376    5.0369956    9.0534539 
     900    4.5706965    4.6288161    9.4845585 
     950    4.7846561    4.9221506    9.3307162 
    1000    5.2833925    5.0190193    9.8590467 
    1050    5.1489396    5.2489756    10.687019 
    1100    5.7646259     5.602148     11.94447 
    1150    4.9866799    5.6939822    10.344135 
    1200    4.5833981    4.5773728    9.4777252 
    1250    4.7783135    4.9004848    9.2356004 
    1300    4.2398409     4.615078    8.7232141 
    1350    5.0506617    5.1063295    8.9250218 
    1400    5.7596032    5.6925832     11.16017 
    1450    5.7463278    5.8799898     11.91113 
    1500    5.4673173    5.8848951      11.6597 
    1550    5.0514131    5.1189654    10.546707 
    1600    4.9176147    4.1974593    8.7559871 
    1650    4.7931674    4.0362562    9.2200844 
    1700    4.7777009      4.60455    9.3914386 
    1750    4.9917958    4.7710286    10.165995 
    1800    5.2878704    5.5858079    11.379962 
    1850    5.4762341    5.3559539    10.721841 
    1900    4.6136909    4.5841745    9.7970945 
    1950    4.6842216    4.6974096    9.4870028 
    2000     5.184473    4.9322483    9.8842281 
    2050    4.5704007    4.8389652    9.6076323 
    2100     4.731755    5.1286396    9.6765813 
    2150    4.9627984    5.2100464    10.411354 
    2200    5.5505018    5.2407864    10.814884 
    2250    5.1845435    5.3669868     10.41897 
    2300    4.7670519    5.0308883    9.2387629 
    2350    4.9576226    4.8044307    10.012093 
    2400    4.8229281    5.4438547    10.382479 
    2450     5.248646    5.0912182    9.6595448 
    2500    4.5705024    5.2219593    9.7339159 
    2550    4.8641037    4.8403069    10.837472 
    2600     4.992522    4.9890222    10.285939 
    2650    5.0975741    4.8716384    9.1436874 
    2700    5.0915762    4.8597862    10.084163 
    2750    5.2367693    5.3621151    9.0409101 
    2800     5.622419    5.0745161    10.864692 
    2850    5.4124822    5.1270063    10.529586 
    2900    4.9512714    4.9771705    10.399134 
    2950    4.9086056    5.0481759    10.175282 
    3000    4.7222615    4.9375912    9.9580179 
    3050    4.5538609    4.3906993    8.8014332 
    3100    4.5597935    4.8460914    9.0447372 
    3150    4.5797444    4.9881963    8.9865982 
    3200     5.344343    5.9378413    10.300797 
    3250    5.7394225     5.729666    10.393771 
    3300    5.7241388    5.6422002    11.420378 
    3350    5.7371735    5.5517544    10.421863 
    3400    4.7912531    5.1087978    10.044837 
    3450    4.7552647    5.1176239    9.4485297 
    3500    4.6004309    4.3453595    8.9125932 
    3550    4.9184353    5.1436174    9.7470471 
    3600    5.1448379    5.4587206    10.165912 
    3650    5.6421488    4.7860491     10.10303 
    3700    5.3222064    4.9006491    9.5460889 
    3750     5.092313    5.2169901    9.9356306 
    3800    4.9801751    5.5561465    10.128499 
    3850    5.3094304    5.3782291    10.264236 
    3900    5.3126758     5.188821    11.351077 
    3950    4.8915881    5.1644345    10.288019 
    4000    4.5416371    4.6946129    9.3622014 
    4050    4.5022234    4.4690638    10.012634 
    4100    4.4299746    4.7336989    9.3569727 
    4150    4.7581629    4.8536378    9.0409304 
    4200    4.9710073    5.1630615    10.407298 
    4250    5.6374144    5.4881368    10.247062 
    4300    5.1408355    5.2940493     10.43495 
    4350    5.3459236    6.1022236     11.70019 
    4400     4.969296    5.3035229    9.0524362 
    4450    4.6229598    4.8806514    8.8791459 
    4500    4.9518994    4.9395758    9.7992747 
    4550    4.7885188    5.4827408    10.569473 
    4600    5.1209124    5.1413191      9.96529 
    4650     4.642043    4.6618949     10.76236 
    4700    5.1144846     5.499524    9.8381957 
    4750    4.8799532    5.3405099    10.623812 
    4800    4.6075583    4.9659041    9.7525443 
    4850    4.5846434    4.5795043    8.9731754 
    4900    4.9225237    4.7748458    9.9316644 
    4950    4.9244884    5.2020183    10.120389 
    5000    5.6517752    5.2456778    10.778682 
    5050     5.690954      5.93441    11.019793 
    5100     5.414263    4.9849471    10.286106 
    5150    4.6403857    4.6021283    8.6873358 
    5200    4.4356878    4.8433705    9.0391816 
    5250    4.9737985     4.587079    9.9192911 
    5300    5.8002123     5.311289     10.44249 
    5350     5.307608    5.2150013    10.758409 
    5400    5.5956239    5.7062478    10.239561 
    5450    4.9762354    4.8541637    9.5752211 
    5500    4.4187604    4.8494725    9.4936376 
    5550    4.8266999    4.8436252    9.8148366 
    5600    5.0972098    5.3722443    9.5084475 
    5650    5.6753757    5.5321731    11.580265 
    5700    5.4238765    5.7052353    10.573799 
    5750     4.971213    4.7631056    10.309824 
    5800    4.5834127    4.6186465    8.6771163 
    5850    4.5848316    4.6314011     9.304245 
    5900    4.9686648    4.9363314      9.20327 
    5950    5.5225484    5.4699081    9.8202357 
    6000    5.1154967    5.4159103    11.365369 
    6050    6.2280757    5.9528656    10.896266 
    6100    4.9952626    4.8579703    9.9255705 
    6150    4.9072665    4.9180355    9.3070012 
    6200    4.9980254    4.6451563    9.6882833 
    6250    4.9274701     4.843916     9.248074 
    6300    4.7151735    4.8269527    10.215966 
    6350    5.3385638    4.9034159    10.242033 
    6400    5.1869704    5.1267673    9.3800463 
    6450    5.1033726    4.7937297    9.8448947 
    6500    5.5449526    5.2691074    10.689638 
    6550    5.2074561     5.060495    9.6009695 
    6600    5.0396844    5.1516197    9.8904407 
    6650    5.1593731    5.4506319    10.462558 
    6700    4.5221329    4.5495865    8.9180743 
    6750    4.5110386    4.5741907    9.3171993 
    6800    4.7533826     4.876553    9.7084497 
    6850    5.0605867     4.973688     9.662081 
    6900    5.2087631    5.1959274     10.13267 
    6950    5.6362175    5.6963964     11.29584 
    7000     5.576673    5.9467144    11.050861 
    7050    5.0264206    5.2946524    9.6572419 
    7100    4.3402188    4.5108706    10.089382 
    7150    4.3936062    4.7647229    10.059301 
    7200    4.4855959    4.8454956    8.7993639 
    7250    4.6376839     4.510911      9.34682 
    7300    5.1789012    5.5962982    9.8488588 
    7350    5.1642017    5.7861968    11.256613 
    7400     5.579834    5.4968053    10.458099 
    7450     5.149371    5.1220487    10.334194 
    7500    4.8048448    5.3089412    9.5345436 
    7550    4.2194278    4.6923534    8.8959444 
    7600    4.6725406    5.0908615    10.476709 
    7650    5.4411341    6.0356547    9.8581093 
    7700    5.4495963    4.9208089    10.165184 
    7750    5.0399074    5.1009352    9.9838045 
    7800    5.5620123      5.44628    11.417925 
    7850    4.9256715    4.8516742    9.6209317 
    7900    4.5979669    4.4223413    9.3118322 
    7950    4.7917041    4.1972832    9.5471092 
    8000    5.1301858    4.9674852    10.424156 
    8050     5.748976     5.406546    10.373017 
    8100    5.3810447    5.4890332    10.586819 
    8150    4.9586471    5.4037102    9.9944559 
    8200    4.8044905    4.9263889    9.8245965 
    8250    5.1890626    4.8840094    9.7558687 
    8300    5.1432598    4.9320019    9.5772204 
    8350    5.4751159    5.4465332    10.829543 
    8400    5.2404265    5.8728396     10.05644 
    8450    4.4832074    4.4327489    8.9569293 
    8500    4.7544224    4.8037462    9.8855364 
    8550    5.4523169    5.2905182    9.1832957 
    8600     5.263837    5.5303415    10.025825 
    8650    5.9855618    5.8626459    10.979494 
    8700    5.5999724    6.0400058    10.170144 
    8750    4.9578968    5.5337422    10.757767 
    8800    4.9516411    5.0981136    10.107278 
    8850    5.3097468    4.8852969    9.7556365 
    8900    4.9022802    4.5332799    9.9128314 
    8950    4.5798287    4.9654454    9.3983545 
    9000    4.6863328    4.6733925    9.2061315 
    9050    5.3305895    5.1208488    10.303653 
    9100    5.2508029    4.9931355    10.111519 
    9150    5.8456247    5.4272407    11.050285 
    9200    5.5908453    4.9848894    10.085967 
    9250    5.1045049    5.2151002    9.4749781 
    9300    5.0960954     5.135387    10.252554 
    9350    5.2143619     5.011559    10.041876 
    9400    5.0022922     4.999297    9.9435905 
    9450    4.5307558    4.8357118    9.2329515 
    9500    5.2777602    4.9195148    9.6776364 
    9550    5.4997839    5.5573251    10.338272 
    9600    5.4457202    5.0366677    10.150373 
    9650    4.8065991    4.8888395    9.4042123 
    9700    4.6046806    4.9965077    10.156526 
    9750    5.3833033     5.329118     10.51264 
    9800    5.1963178    4.9792777    10.438061 
    9850    5.3142717    5.2298222    10.296422 
    9900     4.918227    5.1840342    9.0013389 
    9950    4.5248956    4.7735581    8.9338178 
   10000    5.3267032    4.9182263     10.19245 
Loop time of 3.73058 on 1 procs for 10000 steps with 500 atoms

Performance: 1157997.888 tau/day, 2680.551 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.52144    | 0.52144    | 0.52144    |   0.0 | 13.98
Neigh   | 2.2369     | 2.2369     | 2.2369     |   0.0 | 59.96
Comm    | 0.24337    | 0.24337    | 0.24337    |   0.0 |  6.52
Output  | 0.0015652  | 0.0015652  | 0.0015652  |   0.0 |  0.04
Modify  | 0.64512    | 0.64512    | 0.64512    |   0.0 | 17.29
Other   |            | 0.0822     |            |       |  2.20

Nlocal:    500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    912 ave 912 max 912 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    3370 ave 3370 max 3370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3370
Ave neighs/atom = 6.74
Neighbor list builds = 4581
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:03
